3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C13H12F3N3O2 — CID 107325367

IUPAC3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CCC(N)(C(=O)O)C2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-5-9(2-1-8(10)6-17)19-4-3-12(18,7-19)11(20)21/h1-2,5H,3-4,7,18H2,(H,20,21)
InChIKeyUAPWNFLGWXARJT-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.57
Rot. Bonds2

About 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 107325367) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID107325367
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CCC(N)(C(=O)O)C2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-5-9(2-1-8(10)6-17)19-4-3-12(18,7-19)11(20)21/h1-2,5H,3-4,7,18H2,(H,20,21)
InChIKeyUAPWNFLGWXARJT-UHFFFAOYSA-N
XLogP1.57
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 107392587
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 107325367) is 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is N#Cc1ccc(N2CCC(N)(C(=O)O)C2)cc1C(F)(F)F.
What is the InChIKey of 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UAPWNFLGWXARJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)10-5-9(2-1-8(10)6-17)19-4-3-12(18,7-19)11(20)21/h1-2,5H,3-4,7,18H2,(H,20,21).
What are the key properties of 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).